(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid

C12H17N3O3 — CID 136954405

IUPAC(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(4-11(16)14-9)15-5-7(2)8(6-15)12(17)18/h4,7-8H,3,5-6H2,1-2H3,(H,17,18)(H,13,14,16)/t7-,8-/m1/s1
InChIKeyAZYLCXFFGBWJDU-HTQZYQBOSA-N
MW251.29 g/mol
LogP0.49
Rot. Bonds3

About (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 136954405) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID136954405
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-3-9-13-10(4-11(16)14-9)15-5-7(2)8(6-15)12(17)18/h4,7-8H,3,5-6H2,1-2H3,(H,17,18)(H,13,14,16)/t7-,8-/m1/s1
InChIKeyAZYLCXFFGBWJDU-HTQZYQBOSA-N
XLogP0.49
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid (CID 136954405) is (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is CCc1nc(N2C[C@@H](C)[C@H](C(=O)O)C2)cc(=O)[nH]1.
What is the InChIKey of (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AZYLCXFFGBWJDU-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9-13-10(4-11(16)14-9)15-5-7(2)8(6-15)12(17)18/h4,7-8H,3,5-6H2,1-2H3,(H,17,18)(H,13,14,16)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136954405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).